REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xsy_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 K N 1.637 122.023 120.400 -0.024 0.000 2.530 3 K HA 0.062 4.381 4.320 -0.000 0.000 0.280 3 K C 0.520 177.116 176.600 -0.007 0.000 1.004 3 K CA -0.045 56.220 56.287 -0.037 0.000 1.071 3 K CB 0.689 33.153 32.500 -0.061 0.000 0.876 3 K HN 0.275 nan 8.250 nan 0.000 0.487 4 K N 1.882 122.293 120.400 0.018 0.000 2.485 4 K HA -0.008 4.312 4.320 -0.000 0.000 0.277 4 K C -0.932 175.719 176.600 0.085 0.000 0.990 4 K CA 0.169 56.498 56.287 0.071 0.000 0.994 4 K CB 0.587 33.177 32.500 0.150 0.000 0.906 4 K HN 0.324 nan 8.250 nan 0.000 0.488 5 V N 6.766 126.706 119.914 0.043 0.000 2.357 5 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 5 V C -0.325 175.753 176.094 -0.028 0.000 1.015 5 V CA -0.772 61.539 62.300 0.018 0.000 0.827 5 V CB 0.475 32.301 31.823 0.006 0.000 1.018 5 V HN 0.604 nan 8.190 nan 0.000 0.432 6 L N 3.184 124.356 121.223 -0.085 0.000 2.376 6 L HA 0.915 5.255 4.340 -0.000 0.000 0.267 6 L C 0.414 177.216 176.870 -0.113 0.000 1.035 6 L CA -0.504 54.251 54.840 -0.142 0.000 0.800 6 L CB 1.955 43.825 42.059 -0.316 0.000 1.290 6 L HN 0.681 nan 8.230 nan 0.000 0.462 7 T N -1.639 112.857 114.554 -0.096 0.000 2.971 7 T HA 0.767 5.117 4.350 -0.000 0.000 0.304 7 T C -0.551 174.109 174.700 -0.067 0.000 1.038 7 T CA -0.232 61.825 62.100 -0.071 0.000 1.007 7 T CB 1.847 70.692 68.868 -0.038 0.000 1.055 7 T HN 0.937 nan 8.240 nan 0.000 0.451 8 G N 1.331 110.091 108.800 -0.066 0.000 2.815 8 G HA2 0.729 4.689 3.960 -0.000 0.000 0.305 8 G HA3 0.729 4.689 3.960 -0.000 0.000 0.305 8 G C -1.099 173.775 174.900 -0.045 0.000 1.277 8 G CA -0.207 44.860 45.100 -0.054 0.000 0.795 8 G HN 1.548 nan 8.290 nan 0.000 0.528 9 V N -1.116 118.768 119.914 -0.051 0.000 2.680 9 V HA 0.729 4.849 4.120 -0.000 0.000 0.309 9 V C 0.097 176.157 176.094 -0.057 0.000 1.052 9 V CA -1.095 61.179 62.300 -0.043 0.000 0.908 9 V CB 1.334 33.133 31.823 -0.039 0.000 1.001 9 V HN 0.604 nan 8.190 nan 0.000 0.431 10 V N 4.327 124.224 119.914 -0.028 0.000 2.508 10 V HA 0.258 4.378 4.120 -0.000 0.000 0.281 10 V C 1.030 177.104 176.094 -0.033 0.000 1.041 10 V CA 0.580 62.867 62.300 -0.022 0.000 1.016 10 V CB 1.123 32.957 31.823 0.018 0.000 0.984 10 V HN 1.028 nan 8.190 nan 0.000 0.478 11 V N 1.042 120.922 119.914 -0.057 0.000 3.382 11 V HA 0.468 4.588 4.120 -0.000 0.000 0.296 11 V C 0.306 176.407 176.094 0.012 0.000 1.529 11 V CA 0.299 62.574 62.300 -0.043 0.000 1.048 11 V CB 0.395 32.113 31.823 -0.175 0.000 0.878 11 V HN 0.696 nan 8.190 nan 0.000 0.442 12 S N 1.406 117.112 115.700 0.010 0.000 2.595 12 S HA 0.697 5.167 4.470 -0.000 0.000 0.281 12 S C -1.069 173.552 174.600 0.036 0.000 1.117 12 S CA 0.378 58.599 58.200 0.035 0.000 0.873 12 S CB 2.166 65.390 63.200 0.039 0.000 1.108 12 S HN 0.744 nan 8.310 nan 0.000 0.477 13 D N 1.159 121.585 120.400 0.043 0.000 3.137 13 D HA 0.023 4.663 4.640 -0.000 0.000 0.308 13 D C 0.192 176.519 176.300 0.045 0.000 1.531 13 D CA -0.231 53.798 54.000 0.047 0.000 0.899 13 D CB -0.899 39.932 40.800 0.051 0.000 1.670 13 D HN 0.485 nan 8.370 nan 0.000 0.425 14 K N 0.232 120.658 120.400 0.043 0.000 2.148 14 K HA 0.098 4.418 4.320 -0.000 0.000 0.204 14 K C 1.313 177.937 176.600 0.040 0.000 1.050 14 K CA 0.809 57.120 56.287 0.039 0.000 0.942 14 K CB 0.108 32.631 32.500 0.038 0.000 0.724 14 K HN 0.240 nan 8.250 nan 0.000 0.446 15 M N 0.847 120.474 119.600 0.045 0.000 2.114 15 M HA 0.057 4.537 4.480 -0.000 0.000 0.293 15 M C -0.016 176.316 176.300 0.053 0.000 1.201 15 M CA 0.118 55.446 55.300 0.048 0.000 1.107 15 M CB 0.605 33.236 32.600 0.052 0.000 1.405 15 M HN -0.045 nan 8.290 nan 0.000 0.486 16 Q N 0.781 120.615 119.800 0.056 0.000 2.331 16 Q HA 0.227 4.567 4.340 -0.000 0.000 0.257 16 Q C -0.591 175.461 176.000 0.087 0.000 0.957 16 Q CA -0.240 55.599 55.803 0.061 0.000 0.923 16 Q CB 0.867 29.636 28.738 0.053 0.000 1.212 16 Q HN 0.496 nan 8.270 nan 0.000 0.443 17 K N 0.096 120.546 120.400 0.083 0.000 3.274 17 K HA -0.158 4.162 4.320 -0.000 0.000 0.300 17 K C -0.786 175.899 176.600 0.142 0.000 1.230 17 K CA 0.906 57.252 56.287 0.098 0.000 0.884 17 K CB -1.498 31.110 32.500 0.180 0.000 1.242 17 K HN 0.591 nan 8.250 nan 0.000 0.467 18 T N 0.248 114.871 114.554 0.115 0.000 2.952 18 T HA 0.545 4.895 4.350 -0.000 0.000 0.305 18 T C -0.489 174.256 174.700 0.076 0.000 1.064 18 T CA -0.649 61.524 62.100 0.122 0.000 1.008 18 T CB 2.382 71.320 68.868 0.116 0.000 1.078 18 T HN 0.140 nan 8.240 nan 0.000 0.459 19 V N -0.001 119.948 119.914 0.057 0.000 2.823 19 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 19 V C -0.147 175.962 176.094 0.025 0.000 1.072 19 V CA -0.995 61.328 62.300 0.039 0.000 0.937 19 V CB 1.793 33.637 31.823 0.036 0.000 1.013 19 V HN 0.842 nan 8.190 nan 0.000 0.430 20 T N 3.236 117.799 114.554 0.015 0.000 2.727 20 T HA 0.508 4.858 4.350 -0.000 0.000 0.298 20 T C -0.062 174.618 174.700 -0.033 0.000 0.942 20 T CA -0.186 61.913 62.100 -0.002 0.000 0.997 20 T CB 0.866 69.729 68.868 -0.010 0.000 0.917 20 T HN 0.644 nan 8.240 nan 0.000 0.487 21 V N 5.204 125.105 119.914 -0.022 0.000 2.383 21 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 21 V C -0.002 176.073 176.094 -0.032 0.000 1.036 21 V CA -0.908 61.366 62.300 -0.042 0.000 0.889 21 V CB 1.192 32.981 31.823 -0.056 0.000 0.985 21 V HN 0.621 nan 8.190 nan 0.000 0.459 22 L N 7.358 128.531 121.223 -0.084 0.000 2.275 22 L HA 0.653 4.993 4.340 -0.000 0.000 0.288 22 L C -0.314 176.532 176.870 -0.040 0.000 1.046 22 L CA 0.279 55.066 54.840 -0.088 0.000 0.805 22 L CB 1.508 43.438 42.059 -0.215 0.000 1.193 22 L HN 0.494 nan 8.230 nan 0.000 0.426 23 V N 4.372 124.294 119.914 0.013 0.000 2.638 23 V HA 0.544 4.664 4.120 -0.000 0.000 0.306 23 V C -0.054 176.066 176.094 0.044 0.000 1.052 23 V CA -0.910 61.401 62.300 0.017 0.000 0.885 23 V CB 1.434 33.261 31.823 0.006 0.000 0.999 23 V HN 0.796 nan 8.190 nan 0.000 0.424 24 E N 3.697 123.918 120.200 0.035 0.000 3.099 24 E HA 0.883 5.233 4.350 -0.000 0.000 0.259 24 E C -0.561 176.081 176.600 0.069 0.000 1.274 24 E CA -1.045 55.388 56.400 0.055 0.000 1.111 24 E CB 1.099 30.825 29.700 0.044 0.000 1.327 24 E HN 0.784 nan 8.360 nan 0.000 0.652 25 R N -0.824 119.730 120.500 0.090 0.000 3.791 25 R HA 0.192 4.532 4.340 -0.000 0.000 0.261 25 R C -1.882 174.514 176.300 0.159 0.000 0.979 25 R CA -0.648 55.521 56.100 0.115 0.000 1.020 25 R CB 0.270 30.647 30.300 0.128 0.000 1.256 25 R HN 0.441 nan 8.270 nan 0.000 0.563 26 Q N 1.945 121.840 119.800 0.160 0.000 2.394 26 Q HA 0.776 5.116 4.340 -0.000 0.000 0.273 26 Q C -1.227 174.922 176.000 0.249 0.000 1.089 26 Q CA -1.054 54.825 55.803 0.126 0.000 0.812 26 Q CB 2.713 31.480 28.738 0.048 0.000 1.353 26 Q HN 0.576 nan 8.270 nan 0.000 0.438 27 F N -2.283 117.687 119.950 0.034 0.000 2.631 27 F HA 0.734 5.261 4.527 -0.000 0.000 0.308 27 F C -3.044 172.781 175.800 0.043 0.000 1.097 27 F CA -3.086 54.929 58.000 0.027 0.000 0.952 27 F CB 0.946 39.953 39.000 0.011 0.000 1.307 27 F HN 0.217 nan 8.300 nan 0.000 0.450 28 P HA 0.067 nan 4.420 nan 0.000 0.276 28 P C -0.737 176.651 177.300 0.147 0.000 1.243 28 P CA 0.136 63.304 63.100 0.113 0.000 0.768 28 P CB 0.301 32.066 31.700 0.108 0.000 0.856 29 H N 7.086 126.176 119.070 0.033 0.000 3.046 29 H HA 0.005 4.561 4.556 -0.000 0.000 0.303 29 H C -0.987 174.391 175.328 0.084 0.000 1.002 29 H CA -1.099 54.994 56.048 0.075 0.000 1.460 29 H CB 0.688 30.494 29.762 0.073 0.000 1.493 29 H HN 0.357 nan 8.280 nan 0.000 0.559 30 P HA -0.213 nan 4.420 nan 0.000 0.218 30 P C 1.252 178.522 177.300 -0.049 0.000 1.146 30 P CA 0.982 64.037 63.100 -0.075 0.000 0.820 30 P CB 0.462 32.086 31.700 -0.127 0.000 0.778 31 L N -3.373 117.846 121.223 -0.006 0.000 2.609 31 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 31 L C 1.780 178.427 176.870 -0.372 0.000 1.064 31 L CA 0.895 55.593 54.840 -0.238 0.000 0.873 31 L CB -0.164 41.624 42.059 -0.451 0.000 1.139 31 L HN -0.242 nan 8.230 nan 0.000 0.490 32 Y N -1.414 119.035 120.300 0.247 0.000 2.527 32 Y HA 0.473 5.023 4.550 -0.000 0.000 0.247 32 Y C 1.792 177.739 175.900 0.079 0.000 1.138 32 Y CA 0.147 58.301 58.100 0.091 0.000 1.228 32 Y CB 0.954 39.386 38.460 -0.046 0.000 1.252 32 Y HN 0.155 nan 8.280 nan 0.000 0.531 33 G N 0.999 109.933 108.800 0.223 0.000 2.640 33 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.226 33 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.226 33 G C 0.490 175.463 174.900 0.123 0.000 1.222 33 G CA 0.204 45.389 45.100 0.142 0.000 0.729 33 G HN 0.256 nan 8.290 nan 0.000 0.516 34 K N 1.511 121.978 120.400 0.111 0.000 2.513 34 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 34 K C 0.947 177.563 176.600 0.026 0.000 1.025 34 K CA 0.501 56.816 56.287 0.047 0.000 1.125 34 K CB 0.167 32.668 32.500 0.002 0.000 0.843 34 K HN 0.718 nan 8.250 nan 0.000 0.486 35 V N 6.397 126.310 119.914 -0.002 0.000 2.397 35 V HA 0.169 4.289 4.120 -0.000 0.000 0.262 35 V C 0.547 176.588 176.094 -0.088 0.000 1.047 35 V CA -0.414 61.866 62.300 -0.033 0.000 1.003 35 V CB -0.815 31.003 31.823 -0.009 0.000 1.037 35 V HN 0.583 nan 8.190 nan 0.000 0.480 36 I N 1.390 121.835 120.570 -0.208 0.000 2.577 36 I HA 0.703 4.873 4.170 -0.000 0.000 0.305 36 I C -0.053 175.894 176.117 -0.283 0.000 0.986 36 I CA -0.886 60.269 61.300 -0.241 0.000 1.189 36 I CB 1.768 39.599 38.000 -0.280 0.000 1.355 36 I HN 0.460 nan 8.210 nan 0.000 0.476 37 K N 3.145 123.459 120.400 -0.142 0.000 2.210 37 K HA 0.701 5.021 4.320 -0.000 0.000 0.236 37 K C -0.895 175.697 176.600 -0.013 0.000 1.016 37 K CA -1.051 55.203 56.287 -0.055 0.000 0.913 37 K CB 1.583 34.077 32.500 -0.010 0.000 1.141 37 K HN 0.718 nan 8.250 nan 0.000 0.462 38 R N -0.169 120.370 120.500 0.066 0.000 2.858 38 R HA 0.109 4.449 4.340 -0.000 0.000 0.252 38 R C -1.977 174.391 176.300 0.114 0.000 1.063 38 R CA -0.274 55.892 56.100 0.111 0.000 0.955 38 R CB 1.196 31.616 30.300 0.200 0.000 1.259 38 R HN 0.776 nan 8.270 nan 0.000 0.477 39 S N 2.348 118.106 115.700 0.096 0.000 2.548 39 S HA 0.690 5.160 4.470 -0.000 0.000 0.286 39 S C -1.202 173.429 174.600 0.051 0.000 1.098 39 S CA -0.928 57.318 58.200 0.078 0.000 0.930 39 S CB 2.194 65.436 63.200 0.069 0.000 1.070 39 S HN 0.571 nan 8.310 nan 0.000 0.480 40 K N 1.145 121.566 120.400 0.035 0.000 2.371 40 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 40 K C -1.314 175.247 176.600 -0.065 0.000 0.934 40 K CA -0.658 55.590 56.287 -0.064 0.000 0.798 40 K CB 1.352 33.781 32.500 -0.118 0.000 1.204 40 K HN 0.704 nan 8.250 nan 0.000 0.427 41 K N 3.109 123.404 120.400 -0.175 0.000 2.213 41 K HA 0.268 4.588 4.320 -0.000 0.000 0.270 41 K C -1.216 175.227 176.600 -0.261 0.000 1.002 41 K CA -0.652 55.561 56.287 -0.122 0.000 0.868 41 K CB 0.964 33.407 32.500 -0.095 0.000 1.093 41 K HN 0.364 nan 8.250 nan 0.000 0.454 42 Y N 1.347 121.564 120.300 -0.138 0.000 2.457 42 Y HA 0.336 4.886 4.550 0.000 0.000 0.333 42 Y C 0.212 176.072 175.900 -0.066 0.000 1.119 42 Y CA -1.042 56.976 58.100 -0.138 0.000 1.143 42 Y CB 1.136 39.400 38.460 -0.327 0.000 1.230 42 Y HN 0.254 nan 8.280 nan 0.000 0.469 43 L N 3.150 124.454 121.223 0.136 0.000 2.259 43 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 43 L C 0.116 177.072 176.870 0.144 0.000 1.051 43 L CA -0.654 54.249 54.840 0.105 0.000 0.824 43 L CB 0.347 42.455 42.059 0.082 0.000 1.206 43 L HN 0.753 nan 8.230 nan 0.000 0.429 44 A N 2.507 125.395 122.820 0.112 0.000 2.286 44 A HA 0.418 4.738 4.320 -0.000 0.000 0.286 44 A C -0.836 176.835 177.584 0.145 0.000 1.097 44 A CA -0.340 51.769 52.037 0.120 0.000 0.821 44 A CB 0.529 19.547 19.000 0.030 0.000 1.076 44 A HN 0.709 nan 8.150 nan 0.000 0.490 45 H N 0.317 119.398 119.070 0.018 0.000 2.488 45 H HA 0.554 5.110 4.556 -0.000 0.000 0.322 45 H C -1.588 173.734 175.328 -0.009 0.000 1.078 45 H CA -0.583 55.472 56.048 0.013 0.000 1.260 45 H CB 1.164 30.939 29.762 0.022 0.000 1.425 45 H HN 0.539 nan 8.280 nan 0.000 0.471 46 D N 6.926 127.106 120.400 -0.366 0.000 2.358 46 D HA 0.175 4.815 4.640 -0.000 0.000 0.253 46 D C -2.142 173.966 176.300 -0.320 0.000 1.288 46 D CA -2.101 51.737 54.000 -0.269 0.000 0.950 46 D CB 1.883 42.668 40.800 -0.025 0.000 1.197 46 D HN 0.343 nan 8.370 nan 0.000 0.550 47 P HA -0.066 nan 4.420 nan 0.000 0.217 47 P C 0.104 177.369 177.300 -0.057 0.000 1.154 47 P CA 0.830 63.797 63.100 -0.222 0.000 0.841 47 P CB 0.539 32.136 31.700 -0.172 0.000 0.788 48 E N 0.806 120.989 120.200 -0.029 0.000 2.304 48 E HA 0.074 4.424 4.350 -0.000 0.000 0.212 48 E C -0.025 176.583 176.600 0.012 0.000 1.185 48 E CA -0.250 56.149 56.400 -0.001 0.000 1.326 48 E CB -0.994 28.706 29.700 -0.001 0.000 1.283 48 E HN 0.136 nan 8.360 nan 0.000 0.440 49 E N 1.487 121.702 120.200 0.025 0.000 1.745 49 E HA -0.271 4.079 4.350 -0.000 0.000 0.166 49 E C 0.387 177.007 176.600 0.032 0.000 1.247 49 E CA 0.842 57.271 56.400 0.048 0.000 0.566 49 E CB -0.683 29.037 29.700 0.034 0.000 1.034 49 E HN 0.576 nan 8.360 nan 0.000 0.278 50 K N -0.036 120.390 120.400 0.043 0.000 2.438 50 K HA 0.096 4.416 4.320 -0.000 0.000 0.205 50 K C -0.458 175.937 176.600 -0.343 0.000 1.033 50 K CA -0.219 55.985 56.287 -0.139 0.000 1.089 50 K CB 0.525 32.897 32.500 -0.213 0.000 0.857 50 K HN 0.012 nan 8.250 nan 0.000 0.522 51 Y N 2.311 122.601 120.300 -0.017 0.000 2.341 51 Y HA 0.302 4.852 4.550 -0.000 0.000 0.338 51 Y C 0.010 175.906 175.900 -0.006 0.000 0.965 51 Y CA -1.139 56.954 58.100 -0.012 0.000 1.108 51 Y CB 1.436 39.888 38.460 -0.013 0.000 1.180 51 Y HN -0.032 nan 8.280 nan 0.000 0.458 52 K N 2.672 123.138 120.400 0.110 0.000 2.416 52 K HA 0.491 4.810 4.320 -0.000 0.000 0.244 52 K C -0.920 175.721 176.600 0.068 0.000 1.044 52 K CA -0.879 55.449 56.287 0.068 0.000 0.972 52 K CB 0.864 33.381 32.500 0.027 0.000 1.286 52 K HN 0.785 nan 8.250 nan 0.000 0.500 53 L N 0.748 121.998 121.223 0.046 0.000 2.360 53 L HA 0.253 4.593 4.340 -0.000 0.000 0.276 53 L C 0.430 177.320 176.870 0.034 0.000 1.121 53 L CA 1.342 56.205 54.840 0.039 0.000 0.845 53 L CB -0.096 41.985 42.059 0.036 0.000 1.143 53 L HN 1.042 nan 8.230 nan 0.000 0.452 54 G N 2.965 111.783 108.800 0.029 0.000 2.203 54 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.231 54 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.231 54 G C -0.621 174.297 174.900 0.029 0.000 1.058 54 G CA -0.091 45.024 45.100 0.025 0.000 0.781 54 G HN 0.715 nan 8.290 nan 0.000 0.496 55 D N -0.194 120.230 120.400 0.040 0.000 2.344 55 D HA 0.493 5.133 4.640 -0.000 0.000 0.239 55 D C 0.376 176.700 176.300 0.040 0.000 1.064 55 D CA -0.412 53.621 54.000 0.055 0.000 0.829 55 D CB 2.033 42.897 40.800 0.107 0.000 1.129 55 D HN 0.177 nan 8.370 nan 0.000 0.506 56 V N 3.067 122.999 119.914 0.030 0.000 2.455 56 V HA 0.351 4.471 4.120 -0.000 0.000 0.273 56 V C 0.828 176.935 176.094 0.023 0.000 1.045 56 V CA -0.366 61.942 62.300 0.014 0.000 0.976 56 V CB 0.451 32.279 31.823 0.009 0.000 0.993 56 V HN 0.458 nan 8.190 nan 0.000 0.475 57 V N 2.323 122.237 119.914 -0.001 0.000 3.344 57 V HA 0.753 4.873 4.120 -0.000 0.000 0.301 57 V C -0.546 175.525 176.094 -0.039 0.000 1.286 57 V CA -0.807 61.486 62.300 -0.012 0.000 1.028 57 V CB 2.281 34.062 31.823 -0.069 0.000 1.223 57 V HN 0.741 nan 8.190 nan 0.000 0.478 58 E N 0.605 120.770 120.200 -0.058 0.000 2.256 58 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 58 E C -1.674 174.882 176.600 -0.073 0.000 0.877 58 E CA -0.726 55.640 56.400 -0.057 0.000 0.757 58 E CB 2.414 32.097 29.700 -0.027 0.000 1.183 58 E HN 0.465 nan 8.360 nan 0.000 0.418 59 I N 3.265 123.788 120.570 -0.079 0.000 2.412 59 I HA 0.440 4.610 4.170 -0.000 0.000 0.296 59 I C 0.065 176.227 176.117 0.075 0.000 0.987 59 I CA -0.852 60.415 61.300 -0.054 0.000 1.180 59 I CB 1.276 39.132 38.000 -0.240 0.000 1.340 59 I HN 0.575 nan 8.210 nan 0.000 0.455 60 I N 4.953 125.648 120.570 0.209 0.000 2.545 60 I HA 0.312 4.481 4.170 -0.000 0.000 0.292 60 I C 0.182 176.354 176.117 0.093 0.000 1.040 60 I CA -0.646 60.757 61.300 0.173 0.000 1.068 60 I CB 1.707 39.730 38.000 0.039 0.000 1.251 60 I HN 0.639 nan 8.210 nan 0.000 0.424 61 E N 4.856 124.960 120.200 -0.161 0.000 2.452 61 E HA 0.158 4.508 4.350 -0.000 0.000 0.261 61 E C -1.090 175.202 176.600 -0.513 0.000 0.987 61 E CA 0.350 56.262 56.400 -0.814 0.000 0.926 61 E CB 0.668 30.122 29.700 -0.411 0.000 0.934 61 E HN 0.648 nan 8.360 nan 0.000 0.452 62 S N 3.221 118.570 115.700 -0.584 0.000 2.720 62 S HA 0.385 4.855 4.470 -0.000 0.000 0.287 62 S C -0.860 173.621 174.600 -0.199 0.000 1.168 62 S CA -0.949 57.092 58.200 -0.265 0.000 0.832 62 S CB 1.425 64.535 63.200 -0.151 0.000 1.166 62 S HN 0.535 nan 8.310 nan 0.000 0.493 63 R N 1.525 121.956 120.500 -0.114 0.000 2.389 63 R HA 0.244 4.584 4.340 -0.000 0.000 0.295 63 R C -2.760 173.493 176.300 -0.079 0.000 1.075 63 R CA -1.527 54.521 56.100 -0.087 0.000 1.005 63 R CB -0.129 30.136 30.300 -0.058 0.000 0.987 63 R HN 0.274 nan 8.270 nan 0.000 0.452 64 P HA -0.069 nan 4.420 nan 0.000 0.255 64 P C 0.160 177.420 177.300 -0.068 0.000 1.173 64 P CA 0.634 63.698 63.100 -0.060 0.000 0.780 64 P CB 0.211 31.883 31.700 -0.045 0.000 0.758 65 I N 1.191 121.708 120.570 -0.088 0.000 2.703 65 I HA -0.018 4.152 4.170 -0.000 0.000 0.259 65 I C 1.039 177.079 176.117 -0.128 0.000 1.151 65 I CA 0.758 61.962 61.300 -0.158 0.000 1.470 65 I CB 0.008 37.839 38.000 -0.282 0.000 1.112 65 I HN 0.425 nan 8.210 nan 0.000 0.437 66 S N -0.522 115.134 115.700 -0.074 0.000 2.663 66 S HA 0.220 4.690 4.470 -0.000 0.000 0.264 66 S C -0.736 173.855 174.600 -0.016 0.000 1.112 66 S CA -1.133 57.040 58.200 -0.045 0.000 0.823 66 S CB 1.266 64.437 63.200 -0.049 0.000 1.111 66 S HN 0.097 nan 8.310 nan 0.000 0.476 67 K N 0.571 120.967 120.400 -0.007 0.000 2.518 67 K HA 0.188 4.508 4.320 -0.000 0.000 0.276 67 K C 0.933 177.543 176.600 0.017 0.000 0.974 67 K CA 0.662 56.952 56.287 0.005 0.000 0.986 67 K CB 0.116 32.618 32.500 0.003 0.000 0.901 67 K HN 0.709 nan 8.250 nan 0.000 0.497 68 R N 0.262 120.779 120.500 0.028 0.000 3.154 68 R HA -0.245 4.095 4.340 -0.000 0.000 0.235 68 R C -0.433 175.916 176.300 0.083 0.000 0.808 68 R CA 2.201 58.328 56.100 0.045 0.000 1.801 68 R CB -1.350 28.969 30.300 0.031 0.000 1.411 68 R HN 0.680 nan 8.270 nan 0.000 0.589 69 K N 1.503 121.941 120.400 0.063 0.000 2.297 69 K HA 0.250 4.570 4.320 -0.000 0.000 0.286 69 K C 0.758 177.415 176.600 0.096 0.000 1.053 69 K CA 0.155 56.494 56.287 0.087 0.000 0.940 69 K CB 1.018 33.531 32.500 0.022 0.000 1.019 69 K HN 0.091 nan 8.250 nan 0.000 0.475 70 R N 1.479 122.097 120.500 0.198 0.000 2.532 70 R HA 0.237 4.577 4.340 -0.000 0.000 0.312 70 R C -1.058 175.215 176.300 -0.044 0.000 0.923 70 R CA -0.020 56.141 56.100 0.102 0.000 1.115 70 R CB 0.631 31.020 30.300 0.148 0.000 1.703 70 R HN 0.444 nan 8.270 nan 0.000 0.498 71 F N 0.254 120.226 119.950 0.037 0.000 2.551 71 F HA 0.560 5.087 4.527 -0.000 0.000 0.316 71 F C 0.267 176.077 175.800 0.017 0.000 1.089 71 F CA -0.895 57.108 58.000 0.005 0.000 0.915 71 F CB 1.821 40.802 39.000 -0.032 0.000 1.186 71 F HN -0.396 nan 8.300 nan 0.000 0.456 72 R N 0.915 121.508 120.500 0.156 0.000 2.643 72 R HA 0.644 4.983 4.340 -0.000 0.000 0.272 72 R C -1.223 175.090 176.300 0.022 0.000 0.995 72 R CA -1.177 54.980 56.100 0.096 0.000 1.032 72 R CB 1.655 31.993 30.300 0.063 0.000 1.126 72 R HN 0.332 nan 8.270 nan 0.000 0.505 73 V N 3.795 123.659 119.914 -0.083 0.000 2.450 73 V HA -0.077 4.043 4.120 -0.000 0.000 0.281 73 V C 1.394 177.391 176.094 -0.161 0.000 1.019 73 V CA 0.392 62.547 62.300 -0.241 0.000 1.062 73 V CB 0.616 32.117 31.823 -0.537 0.000 0.979 73 V HN 0.654 nan 8.190 nan 0.000 0.477 74 L N 6.087 127.244 121.223 -0.109 0.000 2.056 74 L HA 0.221 4.561 4.340 -0.000 0.000 0.202 74 L C 1.125 177.990 176.870 -0.008 0.000 1.086 74 L CA 1.631 56.448 54.840 -0.038 0.000 0.758 74 L CB 0.067 42.114 42.059 -0.019 0.000 0.912 74 L HN 0.871 nan 8.230 nan 0.000 0.446 75 R N -1.034 119.466 120.500 0.000 0.000 2.733 75 R HA 0.326 4.666 4.340 -0.000 0.000 0.272 75 R C -1.594 174.775 176.300 0.114 0.000 1.029 75 R CA -0.841 55.315 56.100 0.094 0.000 0.888 75 R CB 0.925 31.267 30.300 0.070 0.000 1.251 75 R HN -0.001 nan 8.270 nan 0.000 0.464 76 L N 2.237 123.583 121.223 0.204 0.000 2.290 76 L HA 0.260 4.600 4.340 -0.000 0.000 0.284 76 L C 0.233 177.152 176.870 0.082 0.000 1.078 76 L CA 0.062 55.008 54.840 0.177 0.000 0.815 76 L CB 1.587 43.759 42.059 0.189 0.000 1.162 76 L HN 0.677 nan 8.230 nan 0.000 0.435 77 V N 3.580 123.527 119.914 0.056 0.000 2.325 77 V HA 0.091 4.211 4.120 -0.000 0.000 0.229 77 V C 0.500 176.613 176.094 0.031 0.000 1.062 77 V CA 1.102 63.422 62.300 0.033 0.000 1.039 77 V CB -0.387 31.447 31.823 0.019 0.000 0.667 77 V HN 0.935 nan 8.190 nan 0.000 0.474 78 E N -0.357 119.860 120.200 0.029 0.000 2.293 78 E HA 0.492 4.841 4.350 -0.000 0.000 0.270 78 E C -1.018 175.598 176.600 0.027 0.000 0.879 78 E CA -0.422 55.992 56.400 0.023 0.000 0.756 78 E CB 2.026 31.735 29.700 0.016 0.000 1.208 78 E HN 0.177 nan 8.360 nan 0.000 0.428 79 S N 2.584 118.297 115.700 0.021 0.000 2.489 79 S HA 0.682 5.152 4.470 -0.000 0.000 0.291 79 S C -0.029 174.579 174.600 0.015 0.000 1.151 79 S CA 0.506 58.718 58.200 0.021 0.000 1.082 79 S CB 0.720 63.927 63.200 0.011 0.000 1.019 79 S HN 1.299 nan 8.310 nan 0.000 0.492 80 G N 4.369 113.180 108.800 0.017 0.000 3.055 80 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.654 80 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.654 80 G C -0.553 174.355 174.900 0.014 0.000 1.134 80 G CA -0.814 44.294 45.100 0.014 0.000 1.049 80 G HN 0.617 nan 8.290 nan 0.000 0.458 81 R N 2.723 123.233 120.500 0.016 0.000 2.522 81 R HA 0.191 4.531 4.340 -0.000 0.000 0.314 81 R C 1.581 177.893 176.300 0.020 0.000 1.178 81 R CA -0.750 55.359 56.100 0.016 0.000 1.294 81 R CB -0.113 30.195 30.300 0.015 0.000 1.345 81 R HN 0.518 nan 8.270 nan 0.000 0.710 82 M N 0.818 120.430 119.600 0.020 0.000 2.539 82 M HA -0.108 4.371 4.480 -0.000 0.000 0.261 82 M C 1.155 177.470 176.300 0.026 0.000 1.069 82 M CA 1.311 56.626 55.300 0.025 0.000 1.081 82 M CB -0.521 32.091 32.600 0.021 0.000 1.412 82 M HN 0.184 nan 8.290 nan 0.000 0.482 83 D N -0.119 120.294 120.400 0.021 0.000 2.269 83 D HA -0.134 4.505 4.640 -0.000 0.000 0.208 83 D C 1.931 178.248 176.300 0.028 0.000 0.963 83 D CA 0.827 54.839 54.000 0.020 0.000 0.864 83 D CB -0.540 40.269 40.800 0.015 0.000 0.936 83 D HN 0.362 nan 8.370 nan 0.000 0.505 84 L N 0.295 121.537 121.223 0.032 0.000 2.127 84 L HA -0.041 4.298 4.340 -0.000 0.000 0.203 84 L C 2.712 179.626 176.870 0.073 0.000 1.080 84 L CA 0.354 55.218 54.840 0.040 0.000 0.768 84 L CB -0.284 41.790 42.059 0.024 0.000 0.924 84 L HN -0.112 nan 8.230 nan 0.000 0.444 85 V N -0.243 119.713 119.914 0.070 0.000 2.490 85 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 85 V C 2.524 178.692 176.094 0.124 0.000 1.061 85 V CA 1.415 63.782 62.300 0.113 0.000 1.064 85 V CB -0.474 31.396 31.823 0.078 0.000 0.670 85 V HN 0.398 nan 8.190 nan 0.000 0.461 86 E N 0.302 120.543 120.200 0.068 0.000 2.028 86 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 86 E C 2.309 178.921 176.600 0.020 0.000 0.984 86 E CA 0.846 57.265 56.400 0.031 0.000 0.800 86 E CB -0.309 29.399 29.700 0.013 0.000 0.758 86 E HN 0.487 nan 8.360 nan 0.000 0.448 87 K N 0.285 120.708 120.400 0.039 0.000 2.160 87 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 87 K C 2.131 178.757 176.600 0.044 0.000 1.047 87 K CA 0.999 57.304 56.287 0.031 0.000 0.930 87 K CB -0.460 32.067 32.500 0.045 0.000 0.720 87 K HN 0.183 nan 8.250 nan 0.000 0.450 88 Y N 1.515 121.796 120.300 -0.031 0.000 2.277 88 Y HA -0.140 4.410 4.550 0.000 0.000 0.258 88 Y C 2.332 178.196 175.900 -0.060 0.000 1.056 88 Y CA 1.066 59.144 58.100 -0.036 0.000 1.057 88 Y CB -0.851 37.600 38.460 -0.015 0.000 1.018 88 Y HN -0.162 nan 8.280 nan 0.000 0.471 89 L N 0.009 121.128 121.223 -0.173 0.000 2.119 89 L HA -0.387 3.953 4.340 -0.000 0.000 0.226 89 L C 2.366 179.078 176.870 -0.263 0.000 1.093 89 L CA 1.774 56.473 54.840 -0.234 0.000 0.806 89 L CB -0.775 41.252 42.059 -0.053 0.000 0.902 89 L HN 0.447 nan 8.230 nan 0.000 0.444 90 I N -0.732 119.729 120.570 -0.182 0.000 2.252 90 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 90 I C 2.590 178.555 176.117 -0.253 0.000 1.102 90 I CA 1.373 62.569 61.300 -0.173 0.000 1.385 90 I CB -1.186 36.752 38.000 -0.104 0.000 1.064 90 I HN 0.342 nan 8.210 nan 0.000 0.414 91 R N 0.717 121.043 120.500 -0.291 0.000 2.193 91 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 91 R C 2.345 178.217 176.300 -0.713 0.000 1.110 91 R CA 1.075 56.946 56.100 -0.382 0.000 0.988 91 R CB -0.043 30.108 30.300 -0.249 0.000 0.871 91 R HN 0.260 nan 8.270 nan 0.000 0.458 92 R N -0.420 119.641 120.500 -0.732 0.000 2.223 92 R HA 0.005 4.345 4.340 -0.000 0.000 0.198 92 R C 1.871 177.819 176.300 -0.586 0.000 0.984 92 R CA 0.462 56.031 56.100 -0.884 0.000 1.018 92 R CB 0.121 30.069 30.300 -0.587 0.000 0.945 92 R HN 0.244 nan 8.270 nan 0.000 0.479 93 Q N 0.538 120.111 119.800 -0.378 0.000 2.050 93 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 93 Q C 1.460 177.355 176.000 -0.174 0.000 0.980 93 Q CA 1.722 57.403 55.803 -0.205 0.000 0.840 93 Q CB 0.039 28.688 28.738 -0.149 0.000 0.898 93 Q HN 0.378 nan 8.270 nan 0.000 0.424 94 N N 0.050 118.612 118.700 -0.229 0.000 2.073 94 N HA -0.255 4.485 4.740 -0.000 0.000 0.199 94 N C 1.565 177.072 175.510 -0.005 0.000 1.023 94 N CA 1.597 54.568 53.050 -0.132 0.000 0.880 94 N CB -0.818 37.574 38.487 -0.158 0.000 1.052 94 N HN 0.332 nan 8.380 nan 0.000 0.449 95 Y N 1.552 121.824 120.300 -0.046 0.000 2.181 95 Y HA -0.255 4.295 4.550 -0.000 0.000 0.279 95 Y C 2.355 178.239 175.900 -0.027 0.000 1.228 95 Y CA 0.986 59.065 58.100 -0.036 0.000 1.164 95 Y CB -1.128 37.308 38.460 -0.040 0.000 0.959 95 Y HN 0.302 nan 8.280 nan 0.000 0.521 96 E N -0.494 119.787 120.200 0.135 0.000 2.187 96 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 96 E C 1.489 178.118 176.600 0.049 0.000 1.004 96 E CA 1.599 58.042 56.400 0.071 0.000 0.813 96 E CB -0.233 29.488 29.700 0.036 0.000 0.736 96 E HN 0.476 nan 8.360 nan 0.000 0.468 97 S N -0.414 115.314 115.700 0.047 0.000 2.552 97 S HA 0.244 4.714 4.470 -0.000 0.000 0.246 97 S C 0.908 175.528 174.600 0.034 0.000 1.019 97 S CA -0.263 57.955 58.200 0.030 0.000 1.045 97 S CB 0.184 63.393 63.200 0.015 0.000 0.784 97 S HN 0.122 nan 8.310 nan 0.000 0.453 98 L N 1.075 122.325 121.223 0.044 0.000 2.858 98 L HA 0.257 4.597 4.340 -0.000 0.000 0.251 98 L C 1.113 177.993 176.870 0.016 0.000 1.149 98 L CA -0.145 54.716 54.840 0.034 0.000 0.955 98 L CB 0.127 42.217 42.059 0.051 0.000 1.289 98 L HN 0.421 nan 8.230 nan 0.000 0.542 99 S N 0.099 115.809 115.700 0.016 0.000 2.646 99 S HA 0.592 5.062 4.470 -0.000 0.000 0.273 99 S C -0.139 174.463 174.600 0.004 0.000 1.168 99 S CA -0.490 57.714 58.200 0.006 0.000 1.013 99 S CB 1.735 64.941 63.200 0.009 0.000 1.098 99 S HN 0.154 nan 8.310 nan 0.000 0.544 100 K N 0.000 120.401 120.400 0.001 0.000 2.780 100 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 100 K CA 0.000 56.287 56.287 0.000 0.000 0.838 100 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543